(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2-hydroxypropan-2-yl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C36H47ClN2O6S — CID 138670722

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2-hydroxypropan-2-yl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2-hydroxypropan-2-yl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 138670722) has the molecular formula C36H47ClN2O6S and a molecular weight of 671.30 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2-hydroxypropan-2-yl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2-hydroxypropan-2-yl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 138670722
• Molecular Formula: C36H47ClN2O6S
• Molecular Weight: 671.30 g/mol
• Exact Mass: 670.28
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2-hydroxypropan-2-yl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: CO[C@@]1(C(C)(C)O)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C36H47ClN2O6S/c1-23-8-6-17-36(44-5,34(3,4)41)30-13-10-27(30)20-39-21-35(16-7-9-25-18-28(37)12-14-29(25)35)22-45-32-15-11-26(19-31(32)39)33(40)38-46(42,43)24(23)2/h6,11-12,14-15,17-19,23-24,27,30,41H,7-10,13,16,20-22H2,1-5H3,(H,38,40)/b17-6+/t23-,24+,27-,30+,35-,36-/m0/s1
• InChIKey: HNMVWWOFKTZMCZ-HYSUMJRISA-N
• XLogP: 6.04
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.30
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2-hydroxypropan-2-yl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2-hydroxypropan-2-yl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 138670722) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2-hydroxypropan-2-yl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2-hydroxypropan-2-yl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2-hydroxypropan-2-yl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is CO[C@@]1(C(C)(C)O)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2-hydroxypropan-2-yl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is HNMVWWOFKTZMCZ-HYSUMJRISA-N. The full InChI is InChI=1S/C36H47ClN2O6S/c1-23-8-6-17-36(44-5,34(3,4)41)30-13-10-27(30)20-39-21-35(16-7-9-25-18-28(37)12-14-29(25)35)22-45-32-15-11-26(19-31(32)39)33(40)38-46(42,43)24(23)2/h6,11-12,14-15,17-19,23-24,27,30,41H,7-10,13,16,20-22H2,1-5H3,(H,38,40)/b17-6+/t23-,24+,27-,30+,35-,36-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2-hydroxypropan-2-yl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2-hydroxypropan-2-yl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 671.30 g/mol, XLogP of 6.04, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2-hydroxypropan-2-yl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 138670722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).